Here we present the results of ab initio and DFT calculations mimicking the effect of transition metal ions on electronic and structural properties of Ti-silicalite, as well as of Na and N on rutile structures. The main discussion focuses on the excitation shifts into the longer wavelength region and their relation to the frontier orbitals that are expected to be responsible for the observed band gap changes. The results obtained allow us to give some insight in understanding the target phenomenon, as well as to point out on the importance of boundary frontier orbitals. These and other related findings are presented.
Research on Chemical Intermediates – Springer Journals
Published: Oct 20, 2004
It’s your single place to instantly
discover and read the research
that matters to you.
Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.
All for just $49/month
Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly
Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.
Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.
Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.
All the latest content is available, no embargo periods.
“Hi guys, I cannot tell you how much I love this resource. Incredible. I really believe you've hit the nail on the head with this site in regards to solving the research-purchase issue.”Daniel C.
“Whoa! It’s like Spotify but for academic articles.”@Phil_Robichaud
“I must say, @deepdyve is a fabulous solution to the independent researcher's problem of #access to #information.”@deepthiw
“My last article couldn't be possible without the platform @deepdyve that makes journal papers cheaper.”@JoseServera